HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 8.716 | 6.691 | 17.428 | 90.00 | 97.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.648 | 6.608 | 17.093 | 90.00 | 98.06 | 90.00 | -670.732 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 8.424 | 6.460 | 17.028 | 90.00 | 98.09 | 90.00 | -76913.682 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 8.691 | 6.666 | 17.334 | 90.00 | 97.66 | 90.00 | -665.107 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 8.629 | 6.529 | 17.043 | 90.00 | 97.90 | 90.00 | -670.718 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.460 | 6.436 | 16.999 | 90.00 | 97.80 | 90.00 | -76913.677 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 8.699 | 6.567 | 17.330 | 90.00 | 97.30 | 90.00 | -665.071 eV | 0.47% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.